Basic information
- Name:
Urea,N-butyl-N'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-
- CAS No.:
850567-59-8
- Molecular Structure:
![Molecular Structure of 850567-59-8 (Urea,N-butyl-N'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-)](http://www.lookchem.com/300w/2010/0713/850567-59-8.jpg)
- Formula:
- C17H27BN2O3
- Molecular Weight:
- 318.22
- Synonyms:
- 4-(3-Butylureido)benzeneboronic acid, pinacol ester;1-Butyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;
- Density:
- 1.06 g/cm3
- Melting Point:
- 207-209 °C
- Boiling Point:
- 419.9 °C at 760 mmHg
- Flash Point:
- 207.7 °C
- Hazard Symbols:
Xi
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Specification
The systematic name of Urea,N-butyl-N'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]- is 1-butyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea. With the CAS registry number 850567-59-8, it is also named as 4-(3-Butylureido)benzeneboronic acid, pinacol ester. The product's categories are Blocks; Boronic Acids. In addition, its molecular formula is C17H27BN2O3 and its molecular weight is 318.22.
The other characteristics of Urea,N-butyl-N'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]- can be summarized as: (1)#H bond acceptors: 5; (2)#H bond donors: 2; (3)#Freely Rotating Bonds: 5; (4)Polar Surface Area: 59.59 Å2; (5)Index of Refraction: 1.515; (6)Molar Refractivity: 90.02 cm3; (7)Molar Volume: 298.4 cm3; (8)Polarizability: 35.68×10-24cm3; (9)Surface Tension: 38.2 dyne/cm; (10)Density: 1.06 g/cm3; (11)Flash Point: 207.7 °C; (12)Melting Point: 207-209 °C; (13)Enthalpy of Vaporization: 67.37 kJ/mol; (14)Boiling Point: 419.9 °C at 760 mmHg; (15)Vapour Pressure: 2.94E-07 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: B1(OC(C(O1)(C)C)(C)C)c2ccc(cc2)NC(=O)NCCCC
(2)InChI: InChI=1/C17H27BN2O3/c1-6-7-12-19-15(21)20-14-10-8-13(9-11-14)18-22-16(2,3)17(4,5)23-18/h8-11H,6-7,12H2,1-5H3,(H2,19,20,21)
(3)InChIKey: VJOWMSHFZXSAFY-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C17H27BN2O3/c1-6-7-12-19-15(21)20-14-10-8-13(9-11-14)18-22-16(2,3)17(4,5)23-18/h8-11H,6-7,12H2,1-5H3,(H2,19,20,21)
(5)Std. InChIKey: VJOWMSHFZXSAFY-UHFFFAOYSA-N